robashaw

Robert Shaw's repositories

A python utility to convert between XYZ and Z-matrix geometries.

Language:PythonMIT38 40

Basis set optimization library for quantum chemistry

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A C++ library for the efficient evaluation of integrals over effective core potentials.

Language:C++MIT28 2 25

Efficient, high-accuracy electronic structure code for intermolecular interactions

Language:C++MIT8 20

Script to perform a Dunham analysis on potential energy curve of diatomics

Language:PythonMIT200

Radiative and non-radiative rates

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Message Passing Neural Networks for Molecule Property Prediction

Language:PythonMIT000

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Python bindings for libecpint

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Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows (CUDA converted to Metal)

Language:C++Apache-2.0000

Monte Carlo and Molecular Dynamics Simulation Package

Language:C++GPL-3.0000

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Language:C++GPL-2.0020

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